MMsINC Database Search


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MMsINC code: MMs01452088

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N(C)c1ccccc1)=O

InChI:

InChI=1/C20H23NO6/c1-21(15-8-6-5-7-9-15)18(22)13-27-19(23)12-14-10-16(24-2)20(26-4)17(11-14)25-3/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.321 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.86966	SlogP: 2.46107	Reactive groups: 1

Topological Properties
Globularity: 0.0415457	Sterimol/B1: 1.969	Sterimol/B2: 5.66786	Sterimol/B3: 5.73943
Sterimol/B4: 6.10428	Sterimol/L: 20.7481

Surface and Volume Properties
Accessible surface: 685.863	Positive charged surface: 523.995	Negative charged surface: 161.867	Volume: 355.875
Hydrophobic surface: 601.476	Hydrophilic surface: 84.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.